1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase编号: 122515
• 分子式: C11H22N2O
• 平均质量: 198.30518
• 单一同位素质量: 198.17321333
• SMILES: C12(C(C(CNC2)(CNC1)CC)O)CC
• Canonical SMILES: CCC12CNCC(C2O)(CNC1)CC
• InChI: InChI=1S/C11H22N2O/c1-3-10-5-12-7-11(4-2,9(10)14)8-13-6-10/h9,12-14H,3-8H2,1-2H3
• InChIKey: VYLZRXZRIFYRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC传统名: 1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• 别名: (1R,5S)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

登记号

• PubChem SID: 162216868
• PubChem CID: 16394980

理论计算性质

• Acid pKa: 14.155882
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.1301465
• LogD (pH = 7.4): -2.779577
• Log P: 0.24040209
• 摩尔折射率: 56.8585 cm^3
• 极化性: 23.206133 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true